MMsINC Database Search


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MMsINC code: MMs00924023

Type: Ionized
Formula: C₁₉H₁₄NO₇-

SMILES:

O1c2c(ccc(OCC(=O)Nc3cc(C(=O)[O-])c(O)cc3)c2)C(=CC1=O)C

InChI:

InChI=1/C19H15NO7/c1-10-6-18(23)27-16-8-12(3-4-13(10)16)26-9-17(22)20-11-2-5-15(21)14(7-11)19(24)25/h2-8,21H,9H2,1H3,(H,20,22)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4522 kcal/mol

Physical Properties
Molecular Weight: 368.321 g/mol	logS: -5.01611	SlogP: 1.0955	Reactive groups: 0

Topological Properties
Globularity: 0.00278026	Sterimol/B1: 2.37254	Sterimol/B2: 2.4157	Sterimol/B3: 2.57222
Sterimol/B4: 6.54933	Sterimol/L: 19.6227

Surface and Volume Properties
Accessible surface: 600.595	Positive charged surface: 306.02	Negative charged surface: 294.576	Volume: 319.75
Hydrophobic surface: 363.335	Hydrophilic surface: 237.26

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00924022
CHEMDIV-ZINC04038781